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    CAS 477600-74-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 477600-74-1, N-methyl-n-[(3r,4r)-4-methylpiperidin-3-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine, Tofacitinib impurity m, Td92pjw2h4, 1206825-36-6, 7h-pyrrolo(2,3-d)pyrimidin-4-amine, n-methyl-n-((3r,4r)-4-methyl-3-piperidinyl)-
    Molecular Formula
    C13H19N5
    Molecular Weight
    245.32  g/mol
    InChI Key
    XRIARWQZLGCQDM-KOLCDFICSA-N
    FDA UNII
    TD92PJW2H4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    2.1.2 InChI
    InChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1
    2.1.3 InChI Key
    XRIARWQZLGCQDM-KOLCDFICSA-N
    2.1.4 Canonical SMILES
    CC1CCNCC1N(C)C2=NC=NC3=C2C=CN3
    2.1.5 Isomeric SMILES
    C[C@@H]1CCNC[C@@H]1N(C)C2=NC=NC3=C2C=CN3
    2.2 Other Identifiers
    2.2.1 UNII
    TD92PJW2H4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 477600-74-1

    2. N-methyl-n-[(3r,4r)-4-methylpiperidin-3-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine

    3. Tofacitinib Impurity M

    4. Td92pjw2h4

    5. 1206825-36-6

    6. 7h-pyrrolo(2,3-d)pyrimidin-4-amine, N-methyl-n-((3r,4r)-4-methyl-3-piperidinyl)-

    7. N-methyl-n-((3r,4r)-4-methylpiperidin-3-yl)-7h-pyrrolo(2,3-d)pyrimidin-4-amine

    8. Methyl-((3r,4r)-4-methyl-piperidin-3-yl)-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

    9. Methyl-[(3r,4r)-4-methyl-piperidin-3-yl]-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

    10. Mfcd09878608

    11. Unii-td92pjw2h4

    12. Schembl1120755

    13. Dtxsid70633602

    14. 7h-pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-n-[(3r,4r)-4-methyl-3-piperidinyl]-, Rel-

    15. Amy40127

    16. Cs-b0706

    17. Mfcd23097212

    18. Zinc35270116

    19. Akos005258732

    20. Akos015899957

    21. N-methyl-n-[(3r,4r)-4-methyl-3-piperidyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine

    22. Ac-24274

    23. Cs-13040

    24. A26940

    25. 600m741

    26. A827336

    27. Au-004/43508412

    28. J-523688

    29. N-methyl-n-(4-methyl-3-piperidinyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine

    30. 1h-pyrrolo[2,3-d]pyrimidin-4-amine,n-methyl-n-[(3r,4r)-4-methyl-3-piperidinyl]-

    31. Methyl-((3r,4r)4-methyl-piperidin-3-yl)-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

    32. Methyl-[(3r,4r)-4-methyl-piperidin-3-yl]-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amine

    33. N-methyl-n-[(3r,4r)-4-methyl Piperidin-3-yl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine

    34. N-methyl-n-[(3r,4r)-4-methyl-3-piperidinyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine

    2.4 Create Date
    2007-12-06
    3 Chemical and Physical Properties
    Molecular Weight 245.32 g/mol
    Molecular Formula C13H19N5
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass245.16404563 g/mol
    Monoisotopic Mass245.16404563 g/mol
    Topological Polar Surface Area56.8 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity285
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1